5-(2,6-dichloro-4-nitrophenyl)sulfanylfuran-2-carboxylic acid

C11H5Cl2NO5S — CID 106891240

IUPAC5-(2,6-dichloro-4-nitrophenyl)sulfanylfuran-2-carboxylic acid
SMILESO=C(O)c1ccc(Sc2c(Cl)cc([N+](=O)[O-])cc2Cl)o1
InChIInChI=1S/C11H5Cl2NO5S/c12-6-3-5(14(17)18)4-7(13)10(6)20-9-2-1-8(19-9)11(15)16/h1-4H,(H,15,16)
InChIKeyHDWKOIXQBVCMNR-UHFFFAOYSA-N
MW334.14 g/mol
LogP4.34
Rot. Bonds4

About 5-(2,6-dichloro-4-nitrophenyl)sulfanylfuran-2-carboxylic acid

5-(2,6-dichloro-4-nitrophenyl)sulfanylfuran-2-carboxylic acid (PubChem CID 106891240) has the molecular formula C11H5Cl2NO5S and a molecular weight of 334.14 g/mol. Its IUPAC name is 5-(2,6-dichloro-4-nitrophenyl)sulfanylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-(2,6-dichloro-4-nitrophenyl)sulfanylfuran-2-carboxylic acid
PubChem CID106891240
Molecular FormulaC11H5Cl2NO5S
Molecular Weight334.14 g/mol
Exact Mass332.93
IUPAC Name5-(2,6-dichloro-4-nitrophenyl)sulfanylfuran-2-carboxylic acid
SMILESO=C(O)c1ccc(Sc2c(Cl)cc([N+](=O)[O-])cc2Cl)o1
InChIInChI=1S/C11H5Cl2NO5S/c12-6-3-5(14(17)18)4-7(13)10(6)20-9-2-1-8(19-9)11(15)16/h1-4H,(H,15,16)
InChIKeyHDWKOIXQBVCMNR-UHFFFAOYSA-N
XLogP4.34
TPSA93.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.14
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(2,6-dichloro-4-nitrophenyl)furan-2-carboxylic acid
CID 745871
5-(2-chloro-5-nitrophenyl)furan-2-carboxylic acid
CID 960728
5-[(4-nitrophenyl)methylsulfanyl]furan-2-carboxylic acid
CID 63943923
5-(2-nitrophenyl)sulfanylfuran-2-carboxylic acid
CID 62205515
5-(4-methoxy-2-nitrophenyl)sulfanylfuran-2-carboxylic acid
CID 63947377
potassium 2-chloro-4-nitrobenzoic acid
CID 23673793
3-chloro-2-(2-methylphenyl)sulfanyl-5-nitrobenzoic acid
CID 107191553
CID 161054765
CID 161054765
5-(5-chloropyrimidin-4-yl)sulfanylfuran-2-carboxylic acid
CID 105368993
5-nitrofuran-2-carboxylic acid;hydrochloride
CID 67281310
5-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]furan-2-carboxylic acid
CID 63943977
3-chloro-2-cyclopentylsulfanyl-5-nitrobenzoic acid
CID 107191608

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dichloro-4-nitrophenyl)sulfanylfuran-2-carboxylic acid?
The IUPAC name of 5-(2,6-dichloro-4-nitrophenyl)sulfanylfuran-2-carboxylic acid (CID 106891240) is 5-(2,6-dichloro-4-nitrophenyl)sulfanylfuran-2-carboxylic acid.
What is the SMILES notation for 5-(2,6-dichloro-4-nitrophenyl)sulfanylfuran-2-carboxylic acid?
The canonical SMILES for 5-(2,6-dichloro-4-nitrophenyl)sulfanylfuran-2-carboxylic acid is O=C(O)c1ccc(Sc2c(Cl)cc([N+](=O)[O-])cc2Cl)o1.
What is the InChIKey of 5-(2,6-dichloro-4-nitrophenyl)sulfanylfuran-2-carboxylic acid?
The InChIKey is HDWKOIXQBVCMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5Cl2NO5S/c12-6-3-5(14(17)18)4-7(13)10(6)20-9-2-1-8(19-9)11(15)16/h1-4H,(H,15,16).
What are the key properties of 5-(2,6-dichloro-4-nitrophenyl)sulfanylfuran-2-carboxylic acid?
5-(2,6-dichloro-4-nitrophenyl)sulfanylfuran-2-carboxylic acid has a molecular weight of 334.14 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dichloro-4-nitrophenyl)sulfanylfuran-2-carboxylic acid is sourced from PubChem (CID 106891240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).